2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one

C23H32O2 — CID 14892297

IUPAC2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCc1cc(C)c(O)c(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1
InChIInChI=1S/C23H32O2/c1-14-10-15(2)19(24)16(11-14)23(9)12-17(21(3,4)5)20(25)18(13-23)22(6,7)8/h10-13,24H,1-9H3
InChIKeyPEXKGFCDZWNGHY-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.79
Rot. Bonds1

About 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 14892297) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one
PubChem CID14892297
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCc1cc(C)c(O)c(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1
InChIInChI=1S/C23H32O2/c1-14-10-15(2)19(24)16(11-14)23(9)12-17(21(3,4)5)20(25)18(13-23)22(6,7)8/h10-13,24H,1-9H3
InChIKeyPEXKGFCDZWNGHY-UHFFFAOYSA-N
XLogP5.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
CID 15269405
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2,4-dimethyl-6-(1-methylcyclohexyl)phenol
CID 6485
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
CID 10994331
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
CID 10980712
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 90952750
2-(5-tert-butyl-2-hydroxy-3-methylphenyl)-2-hydroxyindene-1,3-dione
CID 3054439
1-[2-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 57217722
2-(1,2-13C2)ethyl-4,6-dimethylphenol
CID 102175536
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one (CID 14892297) is 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one is Cc1cc(C)c(O)c(C2(C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is PEXKGFCDZWNGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-14-10-15(2)19(24)16(11-14)23(9)12-17(21(3,4)5)20(25)18(13-23)22(6,7)8/h10-13,24H,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 340.51 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-hydroxy-3,5-dimethylphenyl)-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14892297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).